Overview: Ba₂Br₄

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original24
Monolayer (C2DB)	1BaBr2-2

Stability
Slide stability	Stable
Binding energy [meV/Å2]	9.291

Basic properties
Magnetic	No
Band gap [eV]	3.880

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.692	0.000	0.000	Yes
2	-2.346	4.064	0.000	Yes
3	0.000	0.000	28.349	No

Lengths [Å]	4.692	4.692	28.349
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
Layer group number	72
Layer group	p-3m1
Inversion symmetry	Yes

Structure data
Formula	Ba2Br4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	19.068
Thickness [Å]	10.302
Interlayer distance [Å]	2.953

All stackings

Stacking	Binding energy [meV/Å2]	Slide stability
1BaBr2-1-2-1_0_0_1-0_0	4.798	Unverified
1BaBr2-1-2--1_0_0_-1-Iz-0.33_-0.33	4.823	Unverified
1BaBr2-1-2--1_0_0_-1-Iz-0_0	9.291	Stable
1BaBr2-1-2-1_0_0_1--0.67_-0.33	9.879	Stable
1BaBr2-1-2--1_0_0_-1-Iz--0.33_-0.67	10.418	Stable

Miscellaneous

Miscellaneous details
Unique ID	BaBr2-1a59eff92917-2--1_0_0_-1-Iz-0_0
Number of atoms	6
Number of species	2
Formula	Ba2Br4
Reduced formula	BaBr2
Stoichiometry	AB2
Unit cell area [Å2]	19.068
Layer group	p-3m1
Layer group number	72
Monolayer (C2DB)	1BaBr2-2
folder	/home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-1a59eff92917/BaBr2-2--1_0_0_-1-Iz-0_0
Monolayer ID	BaBr2-1a59eff92917
Bilayer ID	BaBr2-1a59eff92917-2--1_0_0_-1-Iz-0_0
Number of layers	2

Miscellaneous details
equivalent_atoms	[0 1 2 0 1 2]
Inversion symmetry	Yes
Magnetic	No
Band gap [eV]	3.880
gap_pbe_dir	3.900
gap_pbe_nosoc	3.929
gap_pbe_dir_nosoc	3.951
dipz	0.000
with_props	Yes
Slide stability	Stable
Interlayer distance [Å]	2.953
Thickness [Å]	10.302
Binding energy [meV/Å2]	9.291
Structure origin	original24